Receptor
PDB id Resolution Class Description Source Keywords
3O3N 2.3 Å NON-ENZYME: OTHER (R)-2-HYDROXYISOCAPROYL-COA DEHYDRATASE IN COMPLEX WITH ITS (R)-2-HYDROXYISOCAPROYL-COA CLOSTRIDIUM DIFFICILE ATYPICAL DEHYDRATASE LYASE
Ref.: STRUCTURAL BASIS FOR REDUCTIVE RADICAL FORMATION AN ELECTRON RECYCLING IN (R)-2-HYDROXYISOCAPROYL-COA DEHYDRATASE. J.AM.CHEM.SOC. V. 133 4342 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
H2S B:387;
D:387;
Invalid;
Invalid;
none;
none;
submit data
34.081 H2 S S
IRC A:410;
C:410;
Valid;
Valid;
none;
none;
submit data
881.677 C27 H46 N7 O18 P3 S CC(C)...
SF4 A:409;
B:386;
C:409;
D:386;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
351.64 Fe4 S4 [S]12...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3O3O 2 Å NON-ENZYME: OTHER (R)-2-HYDROXYISOCAPROYL-COA DEHYDRATASE IN COMPLEX WITH (R)- HYDROXYISOCAPROATE CLOSTRIDIUM DIFFICILE ATYPICAL DEHYDRATASE LYASE
Ref.: STRUCTURAL BASIS FOR REDUCTIVE RADICAL FORMATION AN ELECTRON RECYCLING IN (R)-2-HYDROXYISOCAPROYL-COA DEHYDRATASE. J.AM.CHEM.SOC. V. 133 4342 2011
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 3O3N - IRC C27 H46 N7 O18 P3 S CC(C)C[C@H....
2 3O3O - 2RH C6 H12 O3 CC(C)C[C@H....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 3O3N - IRC C27 H46 N7 O18 P3 S CC(C)C[C@H....
2 3O3O - 2RH C6 H12 O3 CC(C)C[C@H....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 3O3N - IRC C27 H46 N7 O18 P3 S CC(C)C[C@H....
2 3O3O - 2RH C6 H12 O3 CC(C)C[C@H....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: IRC; Similar ligands found: 131
No: Ligand ECFP6 Tc MDL keys Tc
1 IRC 1 1
2 MCA 0.890625 0.977273
3 CO6 0.88189 0.988506
4 ACO 0.850394 0.977273
5 IVC 0.839695 1
6 3KK 0.837209 0.988506
7 COS 0.834646 0.965909
8 CAO 0.834646 0.955056
9 OXK 0.830769 0.988506
10 3HC 0.825758 1
11 1VU 0.824427 0.977273
12 2MC 0.818182 0.945055
13 A1S 0.81203 0.965909
14 MLC 0.81203 0.988506
15 1HE 0.81203 0.966292
16 BCO 0.81203 0.988506
17 FYN 0.80916 0.988372
18 1GZ 0.807407 0.977273
19 CAA 0.80597 1
20 COO 0.80597 0.988506
21 SOP 0.80303 0.965909
22 COK 0.80303 0.965909
23 SCA 0.8 0.988506
24 MC4 0.8 0.934783
25 CMC 0.796992 0.965909
26 COA 0.796875 0.988372
27 0T1 0.796875 0.965517
28 DCA 0.795276 0.943182
29 MRS 0.794326 0.966292
30 MRR 0.794326 0.966292
31 HGG 0.794118 0.988506
32 COW 0.794118 0.977273
33 BYC 0.794118 0.988506
34 30N 0.792308 0.904255
35 FAQ 0.788321 0.988506
36 BCA 0.788321 0.977273
37 2CP 0.786765 0.955056
38 GRA 0.782609 0.988506
39 HXC 0.782609 0.966292
40 ETB 0.78125 0.910112
41 AMX 0.778626 0.976744
42 TGC 0.776978 0.977273
43 SCO 0.772727 0.965517
44 CMX 0.772727 0.965517
45 CO8 0.771429 0.966292
46 2NE 0.771429 0.966292
47 1CZ 0.771429 0.977273
48 3CP 0.768116 0.965909
49 COF 0.768116 0.944444
50 2KQ 0.768116 0.966292
51 FAM 0.766917 0.94382
52 FCX 0.766917 0.933333
53 ST9 0.765957 0.966292
54 5F9 0.765957 0.966292
55 MFK 0.765957 0.966292
56 UCC 0.765957 0.966292
57 MYA 0.765957 0.966292
58 DCC 0.765957 0.966292
59 MCD 0.762963 0.94382
60 4CA 0.76259 0.955056
61 HAX 0.761194 0.94382
62 WCA 0.755245 0.966292
63 CS8 0.755245 0.955556
64 4CO 0.753521 0.955056
65 0FQ 0.753521 0.965909
66 SCD 0.751825 0.965517
67 YNC 0.751724 0.977273
68 4KX 0.75 0.955556
69 HDC 0.75 0.966292
70 CA6 0.75 0.876289
71 01A 0.748252 0.923913
72 CIC 0.746479 0.965909
73 NMX 0.744526 0.893617
74 DAK 0.739726 0.955556
75 CAJ 0.73913 0.94382
76 0ET 0.736111 0.944444
77 8Z2 0.734694 0.955556
78 HFQ 0.732877 0.944444
79 1CV 0.731034 0.988506
80 YE1 0.728571 0.954545
81 UOQ 0.726027 0.944444
82 NHM 0.726027 0.944444
83 NHW 0.726027 0.944444
84 CA8 0.71831 0.895833
85 1HA 0.715232 0.966292
86 NHQ 0.701987 0.977012
87 CCQ 0.69863 0.945055
88 S0N 0.69863 0.94382
89 01K 0.688312 0.965909
90 COT 0.683871 0.965909
91 UCA 0.68125 0.966292
92 CA3 0.675159 0.965909
93 CO7 0.668966 0.988506
94 CA5 0.654321 0.923913
95 4BN 0.651163 0.924731
96 5TW 0.651163 0.924731
97 93P 0.650307 0.955056
98 COD 0.647059 0.976744
99 93M 0.630952 0.955056
100 JBT 0.614525 0.905263
101 OXT 0.611429 0.924731
102 HMG 0.589744 0.954545
103 COA PLM 0.582278 0.933333
104 PLM COA 0.582278 0.933333
105 COA MYR 0.582278 0.933333
106 BSJ 0.573034 0.934066
107 RFC 0.558282 0.966292
108 SFC 0.558282 0.966292
109 PAP 0.536 0.802326
110 191 0.5125 0.876289
111 PPS 0.5 0.744681
112 0WD 0.493333 0.78022
113 A3P 0.488 0.790698
114 ACE SER ASP ALY THR NH2 COA 0.481865 0.922222
115 PTJ 0.433566 0.862069
116 PUA 0.43125 0.811111
117 3AM 0.428571 0.77907
118 48N 0.423841 0.8
119 A22 0.421429 0.804598
120 PAJ 0.415493 0.873563
121 A2D 0.415385 0.793103
122 3OD 0.413793 0.816092
123 AGS 0.411765 0.818182
124 SAP 0.411765 0.818182
125 ATR 0.411765 0.790698
126 ADP 0.406015 0.813953
127 ADQ 0.405594 0.795455
128 A2R 0.404255 0.804598
129 OAD 0.4 0.816092
130 M33 0.4 0.804598
131 NA7 0.4 0.848837
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3O3O; Ligand: 2RH; Similar sites found: 8
This union binding pocket(no: 1) in the query (biounit: 3o3o.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4TO8 FLC 0.02403 0.40868 2.39726
2 1FUI FOC 0.03611 0.40391 2.45098
3 3UPY FOM 0.005881 0.43914 2.85714
4 3W54 RNB 0.01844 0.40378 3.64742
5 2Y9G LBT 0.01518 0.40985 4
6 1TV5 N8E 0.04754 0.40208 4.15584
7 1J78 OLA 0.01148 0.42085 4.41558
8 1GEG GLC 0.01988 0.45871 4.6875
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